CID 3072346

Benzoic acid, 2-((1,2,3,4,5,8-hexahydro-1,3-dimethyl-6-nitro-2,4,5-trioxopyrido(2,3-d)pyrimidin-7-yl)amino)-

Structural Information

Molecular Formula
C16H13N5O7
SMILES
CN1C2=C(C(=O)C(=C(N2)NC3=CC=CC=C3C(=O)O)[N+](=O)[O-])C(=O)N(C1=O)C
InChI
InChI=1S/C16H13N5O7/c1-19-13-9(14(23)20(2)16(19)26)11(22)10(21(27)28)12(18-13)17-8-6-4-3-5-7(8)15(24)25/h3-6H,1-2H3,(H,24,25)(H2,17,18,22)
InChIKey
IPJPRNSMESBVDE-UHFFFAOYSA-N
Compound name
2-[(1,3-dimethyl-6-nitro-2,4,5-trioxo-8H-pyrido[2,3-d]pyrimidin-7-yl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.0815 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.08878 182.9
[M+Na]+ 410.07072 196.7
[M+NH4]+ 405.11532 185.2
[M+K]+ 426.04466 196.2
[M-H]- 386.07422 184.2
[M+Na-2H]- 408.05617 186.4
[M]+ 387.08095 184.6
[M]- 387.08205 184.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.